CID 154699705

Ns00117448

Structural Information

Molecular Formula
C18H23NO5S
SMILES
C1C2CC(C1C(C2NS(=O)(=O)C3=CC=CC=C3)C/C=C\CC(=O)O)O
InChI
InChI=1S/C18H23NO5S/c20-16-11-12-10-15(16)14(8-4-5-9-17(21)22)18(12)19-25(23,24)13-6-2-1-3-7-13/h1-7,12,14-16,18-20H,8-11H2,(H,21,22)/b5-4-
InChIKey
JJKBBLIIFRKQPZ-PLNGDYQASA-N
Compound name
(Z)-5-[3-(benzenesulfonamido)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]pent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

365.1297 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.136976 186.0
[M+Na]+ 388.118918 190.7
[M-H]- 364.122424 188.9
[M+NH4]+ 383.163523 202.3
[M+K]+ 404.092858 186.0
[M+H-H2O]+ 348.126960 181.9
[M+HCOO]- 410.127901 197.9
[M+CH3COO]- 424.143551 209.3
[M+Na-2H]- 386.104366 184.9
[M]+ 365.12915142 187.5
[M]- 365.13024858 187.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.